8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C24H26N8O — CID 118982808

IUPAC8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C)nc4)ncn3)cccc12
InChIInChI=1S/C24H26N8O/c1-15(17-6-5-7-18-19(23(33)25-2)8-9-26-22(17)18)11-27-21-10-20(30-14-31-21)16-12-28-24(29-13-16)32(3)4/h5-10,12-15H,11H2,1-4H3,(H,25,33)(H,27,30,31)/t15-/m1/s1
InChIKeyOVBSRKICKKVUMB-OAHLLOKOSA-N
MW442.53 g/mol
LogP3.12
Rot. Bonds7

About 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982808) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID118982808
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C)nc4)ncn3)cccc12
InChIInChI=1S/C24H26N8O/c1-15(17-6-5-7-18-19(23(33)25-2)8-9-26-22(17)18)11-27-21-10-20(30-14-31-21)16-12-28-24(29-13-16)32(3)4/h5-10,12-15H,11H2,1-4H3,(H,25,33)(H,27,30,31)/t15-/m1/s1
InChIKeyOVBSRKICKKVUMB-OAHLLOKOSA-N
XLogP3.12
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982808) is 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is OVBSRKICKKVUMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N8O/c1-15(17-6-5-7-18-19(23(33)25-2)8-9-26-22(17)18)11-27-21-10-20(30-14-31-21)16-12-28-24(29-13-16)32(3)4/h5-10,12-15H,11H2,1-4H3,(H,25,33)(H,27,30,31)/t15-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).